(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide

C25H29F2N3O3S — CID 89007630

IUPAC(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C(\CCC)c2ccc(CF)nc2CCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C25H29F2N3O3S/c1-5-8-19(21-11-10-20(15-26)29-23(21)9-6-2)14-24(31)28-16-17-12-18(7-3)25(22(27)13-17)30-34(4,32)33/h3,10-14,30H,5-6,8-9,15-16H2,1-2,4H3,(H,28,31)/b19-14+
InChIKeyZBCRZVHJNYVQEX-XMHGGMMESA-N
MW489.59 g/mol
LogP4.50
Rot. Bonds11

About (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide (PubChem CID 89007630) has the molecular formula C25H29F2N3O3S and a molecular weight of 489.59 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide
PubChem CID89007630
Molecular FormulaC25H29F2N3O3S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C(\CCC)c2ccc(CF)nc2CCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C25H29F2N3O3S/c1-5-8-19(21-11-10-20(15-26)29-23(21)9-6-2)14-24(31)28-16-17-12-18(7-3)25(22(27)13-17)30-34(4,32)33/h3,10-14,30H,5-6,8-9,15-16H2,1-2,4H3,(H,28,31)/b19-14+
InChIKeyZBCRZVHJNYVQEX-XMHGGMMESA-N
XLogP4.50
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 173137214
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485011
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 59598267
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 59598262
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide?
The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide (CID 89007630) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide.
What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide?
The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide is C#Cc1cc(CNC(=O)/C=C(\CCC)c2ccc(CF)nc2CCC)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide?
The InChIKey is ZBCRZVHJNYVQEX-XMHGGMMESA-N. The full InChI is InChI=1S/C25H29F2N3O3S/c1-5-8-19(21-11-10-20(15-26)29-23(21)9-6-2)14-24(31)28-16-17-12-18(7-3)25(22(27)13-17)30-34(4,32)33/h3,10-14,30H,5-6,8-9,15-16H2,1-2,4H3,(H,28,31)/b19-14+.
What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide?
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide has a molecular weight of 489.59 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-propyl-3-pyridinyl]hex-2-enamide is sourced from PubChem (CID 89007630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).